2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C40H62O10 — CID 73351324

About 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 73351324) has the molecular formula C40H62O10 and a molecular weight of 702.93 g/mol. Its IUPAC name is 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 73351324
• Molecular Formula: C40H62O10
• Molecular Weight: 702.93 g/mol
• Exact Mass: 702.43
• IUPAC Name: 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: COCCOCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C40H62O10/c1-24-13-16-40(35(44)48-23-46-20-19-45-10)18-17-38(8)29(33(40)25(24)2)11-12-32-36(6)21-30(49-27(4)42)34(50-28(5)43)37(7,22-47-26(3)41)31(36)14-15-39(32,38)9/h11,24-25,30-34H,12-23H2,1-10H3/t24-,25+,30-,31?,32?,33?,34+,36+,37+,38-,39-,40+/m1/s1
• InChIKey: FMEYNGDNYPOAJB-KEXGZRRJSA-N
• XLogP: 6.82
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.93
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 73351324) is 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is COCCOCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is FMEYNGDNYPOAJB-KEXGZRRJSA-N. The full InChI is InChI=1S/C40H62O10/c1-24-13-16-40(35(44)48-23-46-20-19-45-10)18-17-38(8)29(33(40)25(24)2)11-12-32-36(6)21-30(49-27(4)42)34(50-28(5)43)37(7,22-47-26(3)41)31(36)14-15-39(32,38)9/h11,24-25,30-34H,12-23H2,1-10H3/t24-,25+,30-,31?,32?,33?,34+,36+,37+,38-,39-,40+/m1/s1.

What are the key properties of 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 702.93 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethoxymethyl (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 73351324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).